PubChemLite - O-oleoylanandamide (C40H69NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C40H69NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(42)41-37-38-44-40(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,41,42)/b13-11-,19-17-,21-18-,23-22-,29-27-

InChIKey

IYVTXYPWJWVMDY-JNDMHECXSA-N

Compound name

2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl (Z)-octadec-9-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	612.53508	265.5
[M+Na]+	634.51702	274.8
[M-H]-	610.52052	253.6
[M+NH4]+	629.56162	267.1
[M+K]+	650.49096	274.3
[M+H-H2O]+	594.52506	264.5
[M+HCOO]-	656.52600	271.8
[M+CH3COO]-	670.54165	269.4
[M+Na-2H]-	632.50247	249.8
[M]+	611.52725	262.3
[M]-	611.52835	262.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.53508

265.5

[M+Na]+

634.51702

274.8

[M-H]-

610.52052

253.6

[M+NH4]+

629.56162

267.1

[M+K]+

650.49096

274.3

[M+H-H2O]+

594.52506

264.5

[M+HCOO]-

656.52600

271.8

[M+CH3COO]-

670.54165

269.4

[M+Na-2H]-

632.50247

249.8

[M]+

611.52725

262.3

[M]-

611.52835

262.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

O-oleoylanandamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe